N-[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]-7-[3-(3-fluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C30H26FN5O2S — CID 129222959

IUPACN-[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]-7-[3-(3-fluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=C)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cccc(-c3cccc(F)c3)c2)C1
InChIInChI=1S/C30H26FN5O2S/c1-3-18(2)35-14-6-10-22(17-35)33-28(37)27-26-25-24(12-13-32-29(25)39-27)36(30(38)34-26)23-11-5-8-20(16-23)19-7-4-9-21(31)15-19/h3-5,7-9,11-13,15-16,22H,1-2,6,10,14,17H2,(H,33,37)(H,34,38)/t22-/m1/s1
InChIKeyMATBYBWVMUZZEN-JOCHJYFZSA-N
MW539.64 g/mol
LogP6.68
Rot. Bonds6

About N-[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]-7-[3-(3-fluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]-7-[3-(3-fluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129222959) has the molecular formula C30H26FN5O2S and a molecular weight of 539.64 g/mol. Its IUPAC name is N-[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]-7-[3-(3-fluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]-7-[3-(3-fluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID129222959
Molecular FormulaC30H26FN5O2S
Molecular Weight539.64 g/mol
Exact Mass539.18
IUPAC NameN-[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]-7-[3-(3-fluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=C)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cccc(-c3cccc(F)c3)c2)C1
InChIInChI=1S/C30H26FN5O2S/c1-3-18(2)35-14-6-10-22(17-35)33-28(37)27-26-25-24(12-13-32-29(25)39-27)36(30(38)34-26)23-11-5-8-20(16-23)19-7-4-9-21(31)15-19/h3-5,7-9,11-13,15-16,22H,1-2,6,10,14,17H2,(H,33,37)(H,34,38)/t22-/m1/s1
InChIKeyMATBYBWVMUZZEN-JOCHJYFZSA-N
XLogP6.68
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]-7-[3-(3-fluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of N-[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]-7-[3-(3-fluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129222959) is N-[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]-7-[3-(3-fluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for N-[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]-7-[3-(3-fluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for N-[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]-7-[3-(3-fluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=C)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cccc(-c3cccc(F)c3)c2)C1.
What is the InChIKey of N-[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]-7-[3-(3-fluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is MATBYBWVMUZZEN-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H26FN5O2S/c1-3-18(2)35-14-6-10-22(17-35)33-28(37)27-26-25-24(12-13-32-29(25)39-27)36(30(38)34-26)23-11-5-8-20(16-23)19-7-4-9-21(31)15-19/h3-5,7-9,11-13,15-16,22H,1-2,6,10,14,17H2,(H,33,37)(H,34,38)/t22-/m1/s1.
What are the key properties of N-[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]-7-[3-(3-fluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
N-[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]-7-[3-(3-fluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 539.64 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]-7-[3-(3-fluorophenyl)phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129222959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).